Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.434 |
0.359 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
rCCl |
1.803 |
1.904 |
0.101 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.107 |
-0.423 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.432 |
0.333 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.635 |
0.105 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.256 |
3.171 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.461 |
2.374 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.290 |
0.814 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.848 |
0.761 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.799 |
0.701 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.779 |
0.681 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.529 |
0.459 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.105 |
-0.410 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.530 |
0.230 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.764 |
0.557 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.798 |
0.200 |
ClFO3 |
Perchloryl fluoride |
rClO |
1.400 |
1.506 |
0.106 |
H2SO4 |
Sulfuric acid |
rSO |
1.574 |
1.692 |
0.118 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.648 |
0.103 |
BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.802 |
0.113 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.709 |
0.113 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.800 |
0.104 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.183 |
0.102 |
ClSSCl |
Disulfur dichloride |
rSCl |
2.057 |
2.193 |
0.136 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.579 |
0.109 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.914 |
0.132 |
N2O3 |
Dinitrogen trioxide |
rNO |
1.142 |
3.611 |
2.469 |
N2O3 |
Dinitrogen trioxide |
rNO |
1.202 |
2.676 |
1.474 |
N2O3 |
Dinitrogen trioxide |
rNO |
1.217 |
1.984 |
0.767 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.155 |
-0.709 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.300 |
-0.150 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.971 |
0.267 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.266 |
-0.160 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.662 |
0.342 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.984 |
0.144 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.653 |
0.114 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.792 |
0.149 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.371 |
0.216 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.166 |
0.107 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.770 |
0.167 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.841 |
0.128 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.806 |
0.105 |
42 molecules.